Information card for entry 7154309

Structure parameters

• Chemical name: 4-Bromobenzoic acid 2-Ethoxycarbonyl-2-[3-methylene-1-(toluene-4-sulfonyl)-piperidin-4-yl]-ethyl ester
• Formula: C25 H28 Br N O6 S
• Calculated formula: C25 H28 Br N O6 S
• SMILES: Brc1ccc(cc1)C(=O)OC[C@H]([C@H]1C(=C)CN(S(=O)(=O)c2ccc(cc2)C)CC1)C(=O)OCC.Brc1ccc(cc1)C(=O)OC[C@@H]([C@@H]1C(=C)CN(S(=O)(=O)c2ccc(cc2)C)CC1)C(=O)OCC
• Title of publication: Synthesis of the tricyclic core of manzamine A.
• Authors of publication: Pathak, Ravindra B.; Dobson, Benjamin C.; Ghosh, Nandita; Ageel, Khalid A.; Alshawish, Madeha R.; Saruengkhanphasit, Rungroj; Coldham, Iain
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3331 - 3340
• a: 19.1472 ± 0.0017 Å
• b: 5.7177 ± 0.0005 Å
• c: 22.9157 ± 0.0019 Å
• α: 90°
• β: 98.01 ± 0.005°
• γ: 90°
• Cell volume: 2484.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No